Basic information
- CAS
154862-23-4- Standard SMILES
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2F)c([N+](=O)[O-])c1- InChIKey
WFVCNOHOODVBQK-IUBYCILNSA-N- Molecular formula
- C18H23FN2O14
- Average molar mass
- 510.4 g/mol
- Monoisotopic mass
- 510.11333157
Overview
inactivator of beta-1,4-glucanases
Names & identifiers
- Preferred name
- 2',4'-Dinitrophenyl-2-deoxy-2-fluorocellobioside
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- 2',4'-dinitrophenyl-2-deoxy-2-fluorocellobioside
- Molecular formula
- C18H23FN2O14
- Molecular weight
- 510.38
Names & synonyms
DDFCB154862-23-42',4'-Dinitrophenyl-2-deoxy-2-fluorocellobioside2',4'-Dinitrophenyl-2-deoxy-2-fluoro-beta-D-cellobiosideRefChem:4394432,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE2,4-Dinitrophenyl 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-beta-D-Glucopyranoside2',4'-DINITROPHENYL-2DEOXY-2-FLURO-B-D-CELLOBIOSIDEbeta-D-Glucopyranoside, 2,4-dinitrophenyl 2-deoxy-2-fluoro-4-O-beta-D-glucopyranosyl-SCHEMBL5490206DTXSID40935084DB04086
Show more names
β-D-Glucopyranoside, 2,4-dinitrophenyl 2-deoxy-2-fluoro-4-O-β-D-glucopyranosyl-
PD059393NS00071771Q274591682,4-Dinitrophenyl 2-deoxy-2-fluoro-4-O-hexopyranosylhexopyranoside
Database identifiers
- CAS
154862-23-4
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 250 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 739
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 822.4 · 822.4±65.0 °C(Predicted)
- Density
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- pka
- 11.98 · 11.98±0.70(Predicted)
Chemistry & industry
Suppliers2 total
上海凯森斯生物科技有限公司18616988519 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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